LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -71.3389 0) to (71.3348 71.3389 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1254 atoms create_atoms CPU = 0.000473976 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69767 5.69767 4.03208 Created 1254 atoms create_atoms CPU = 0.00032711 secs 1254 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8273.9658 0 -8273.9658 134.29573 241 0 -8305.9007 0 -8305.9007 -6800.4934 Loop time of 3.0954 on 1 procs for 241 steps with 2476 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8273.96577788 -8305.90068731 -8305.90068731 Force two-norm initial, final = 26.9021 4.08534e-05 Force max component initial, final = 4.61989 6.59379e-06 Final line search alpha, max atom move = 1 6.59379e-06 Iterations, force evaluations = 241 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0269 | 3.0269 | 3.0269 | 0.0 | 97.79 Neigh | 0.008112 | 0.008112 | 0.008112 | 0.0 | 0.26 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0244 | | | 0.79 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13978 ave 13978 max 13978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281468 ave 281468 max 281468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281468 Ave neighs/atom = 113.679 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.969 | 9.969 | 9.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241 0 -8305.9007 0 -8305.9007 -6800.4934 41038.099 1241 0 -8306.2056 0 -8306.2056 -2737.5386 40828.226 Loop time of 13.0829 on 1 procs for 1000 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8305.90068731 -8306.20563968 -8306.20563977 Force two-norm initial, final = 168.084 0.0311599 Force max component initial, final = 121.453 0.0300524 Final line search alpha, max atom move = 0.0821581 0.00246905 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 1.08 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5138 | | | 3.93 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13902 ave 13902 max 13902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267144 ave 267144 max 267144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267144 Ave neighs/atom = 107.893 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.099 | 9.099 | 9.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.2056 0 -8306.2056 -2737.5386 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282744 ave 282744 max 282744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282744 Ave neighs/atom = 114.194 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.099 | 9.099 | 9.099 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -8306.2056 -8306.2056 71.16066 142.67772 4.0212806 -2737.5386 -2737.5386 -0.11292813 -8211.3268 -1.1761521 2.6134509 250.81987 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141372 ave 141372 max 141372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282744 ave 282744 max 282744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282744 Ave neighs/atom = 114.194 Neighbor list builds = 0 Dangerous builds = 0 2476 -8306.205639774 eV 2.61345088574578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16